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	hartrees
Energy at 0K	-1151.188464
Energy at 298.15K	-1151.192756
HF Energy	-1151.188464
Nuclear repulsion energy	444.277679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3268	0.00
2	A_g	1679	1679	0.00
3	A_g	1229	1229	0.00
4	A_g	1151	1151	0.00
5	A_g	768	768	0.00
6	A_g	331	331	0.00
7	A_u	1040	1040	0.00
8	A_u	439	439	0.00
9	B_1g	884	884	0.00
10	B_1u	3253	3253	0.01
11	B_1u	1554	1554	107.21
12	B_1u	1137	1137	77.29
13	B_1u	1051	1051	84.07
14	B_1u	540	540	32.90
15	B_2g	1032	1032	0.00
16	B_2g	747	747	0.00
17	B_2g	302	302	0.00
18	B_2u	3266	3266	0.03
19	B_2u	1460	1460	7.98
20	B_2u	1366	1366	1.60
21	B_2u	1154	1154	5.04
22	B_2u	212	212	2.04
23	B_3g	3254	3254	0.00
24	B_3g	1693	1693	0.00
25	B_3g	1354	1354	0.00
26	B_3g	656	656	0.00
27	B_3g	348	348	0.00
28	B_3u	887	887	74.88
29	B_3u	518	518	24.07
30	B_3u	101	101	1.04

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.214	0.698
C4	-1.214	0.698
C5	-1.214	-0.698
C6	1.214	-0.698
Cl7	0.000	3.175
Cl8	0.000	-3.175
H9	2.145	1.250
H10	-2.145	1.250
H11	-2.145	-1.250
H12	2.145	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7453	1.3890	1.3890	2.4002	2.4002	1.8024	4.5477	2.1487	2.1487	3.3879	3.3879
C2	2.7453		2.4002	2.4002	1.3890	1.3890	4.5477	1.8024	3.3879	3.3879	2.1487	2.1487
C3	1.3890	2.4002		2.4281	2.8006	1.3957	2.7587	4.0588	1.0823	3.4042	3.8829	2.1586
C4	1.3890	2.4002	2.4281		1.3957	2.8006	2.7587	4.0588	3.4042	1.0823	2.1586	3.8829
C5	2.4002	1.3890	2.8006	1.3957		2.4281	4.0588	2.7587	3.8829	2.1586	1.0823	3.4042
C6	2.4002	1.3890	1.3957	2.8006	2.4281		4.0588	2.7587	2.1586	3.8829	3.4042	1.0823
Cl7	1.8024	4.5477	2.7587	2.7587	4.0588	4.0588		6.3502	2.8826	2.8826	4.9172	4.9172
Cl8	4.5477	1.8024	4.0588	4.0588	2.7587	2.7587	6.3502		4.9172	4.9172	2.8826	2.8826
H9	2.1487	3.3879	1.0823	3.4042	3.8829	2.1586	2.8826	4.9172		4.2903	4.9651	2.4991
H10	2.1487	3.3879	3.4042	1.0823	2.1586	3.8829	2.8826	4.9172	4.2903		2.4991	4.9651
H11	3.3879	2.1487	3.8829	2.1586	1.0823	3.4042	4.9172	2.8826	4.9651	2.4991		4.2903
H12	3.3879	2.1487	2.1586	3.8829	3.4042	1.0823	4.9172	2.8826	2.4991	4.9651	4.2903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.067	C1	C3	H9	120.285
C1	C4	C5	119.067	C1	C4	H10	120.285
C2	C5	C4	119.067	C2	C5	H11	120.285
C2	C6	C3	119.067	C2	C6	H12	120.285
C3	C1	C4	121.866	C3	C1	Cl7	119.067
C3	C6	H12	120.648	C4	C1	Cl7	119.067
C4	C5	H11	120.648	C5	C2	C6	121.866
C5	C2	Cl8	119.067	C5	C4	H10	120.648
C6	C2	Cl8	119.067	C6	C3	H9	120.648

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: M06-2X/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.293
2	C	-0.293
3	C	-0.115
4	C	-0.115
5	C	-0.115
6	C	-0.115
7	Cl	0.114
8	Cl	0.114
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205

<r²>	475.451
(<r²>)^1/2	21.805

All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)